5-chloro-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 289466
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: OC(=O)c1c(Cl)[nH]nc1
• Canonical SMILES: OC(=O)c1cn[nH]c1Cl
• InChI: InChI=1S/C4H3ClN2O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,6,7)(H,8,9)
• InChIKey: AOFKZNFCUHQSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-chloro-2H-pyrazole-4-carboxylic acid
• Synonyms: 5-Chloro-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1186049-67-1
• PubChem SID: 180674997
• PubChem CID: 22245191

CALCULATED PROPERTIES

• Acid pKa: 3.315425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9184481
• LogD (pH = 7.4): -3.1587536
• Log P: 0.25406805
• Molar Refractivity: 31.8075 cm^3
• Polarizability: 11.634959 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%